Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation
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0959-9428
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SayleTXT, Ngoepe PE, Sayle DC. (2010) Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation. Journal of Materials Chemistry, Volume 20, Issue 46, December 2010, pp. 10452-10458
Abstract
Simulated crystallisation has been used to predict that Li2O nanoparticles comprise octahedral morphologies bounded by {111} and truncated by {100} with inverse fluorite crystal structure. We observe that by changing the temperature of the (simulated) crystallisation, changes in the microstructure can be realised, such a strategy facilitates the generation of full atomistic models with microstructural distributions similar to the structural diversity observed synthetically.